Molecular Dynamics Study of Self-Assembly of Aqueous Solutions of Poly[9,9-bis(4-Sulfonylbutoxyphenylphenyl) Fluorene-2,7-diyl-2,2’-Bithiophene] (PBS-PF2T) in the Presence of Pentaethylene Glycol Monododecyl Ether (C12E5)

Abstract

Results are presented using molecular dynamics (MD) of the self-assembly of the conjugated polyelectrolyte poly[9,9-bis(4-sulfonylbutoxyphenylphenyl) fluorene-2,7-diyl-2,2’-bithiophene] (PBS-PF2T) with 680 mM pentaethylene glycol monododecyl ether (C12E5) in water. Simulations are used to examine the interaction between PBS-PF2T and C12E5 and suggest a break-up of PBS-PF2T aggregates in solution. These systems are dominated by the formation of cylindrical phases at temperatures between 0 °C and 20 °C and also between 45 °C and 90 °C. More diffuse phases are seen to occur between 20 °C and 45 °C and also above 90 °C. Simulations are related to previous computational and experimental studies on PBS-PF2T aggregation in the presence of tetraethylene glycol monododecyl ether (C12E4) in bulk and thin films.

Fluorescence Enhancement of a Cationic Fluorene–Phenylene Conjugated Polyelectrolyte Induced by Nonionic n-Alkyl Polyoxyethylene Surfactants

“…The interaction between the anionic poly­{9,9-bis­[(4-butylsulfonate)­phenoxy]-2,7-fluorene- alt -1,4-phenylene} (PBS-PFP) and C 12 E 5 has been widely studied. ,,− The increase in the emission intensity of the polymer has been attributed to the disruption of polymer aggregates through the incorporation of polymer chains into the surfactant micelles . A similar behavior was observed with HTMA-PFP, , leading to an improvement of its DNA sensing properties. − Also, with poly­[9,9-bis­(4-sulfonylbutoxyphenyl)­fluorene-2,4-diyl-2,2′-bithiophene] (PBS-PF2T), a breakup of polymer aggregates upon interaction with liquid crystalline aqueous C 12 E 4 or C 12 E 5 systems has been confirmed. In fact, surfactants have been used to modify the fluorescence response of CPEs both as films and as nanoparticles for fluorescence imaging of latent fingerprints…”

“…33 A similar behavior was observed with HTMA-PFP, 30,35 leading to an improvement of its DNA sensing properties. 35−37 Also, with poly[9,9-bis(4-sulfonylbutoxyphenyl)fluorene-2,4-diyl-2,2′-bithiophene] (PBS-PF2T), a breakup of polymer aggregates upon interaction with liquid crystalline aqueous C 12 E 4 38 or C 12 E 5 39 systems has been confirmed. In fact, surfactants have been used to modify the fluorescence response of CPEs both as films 40 and as nanoparticles for fluorescence imaging of latent fingerprints.…”